methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

C26H22N4O5S3 — CID 166625262

About methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 166625262) has the molecular formula C26H22N4O5S3 and a molecular weight of 566.69 g/mol. Its IUPAC name is methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
• PubChem CID: 166625262
• Molecular Formula: C26H22N4O5S3
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.08
• IUPAC Name: methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
• SMILES: COC(=O)c1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
• InChI: InChI=1S/C26H22N4O5S3/c1-32-19-11-17(12-20(33-2)22(19)34-3)21-18(13-27)23(38-26-28-9-10-36-26)30-25(29-21)37-14-15-5-7-16(8-6-15)24(31)35-4/h5-12H,14H2,1-4H3
• InChIKey: GGEWGDSOPKRVBG-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 116.45 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?

The IUPAC name of methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 166625262) is methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.

What is the SMILES notation for methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?

The canonical SMILES for methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(Sc3nccs3)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1.

What is the InChIKey of methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?

The InChIKey is GGEWGDSOPKRVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S3/c1-32-19-11-17(12-20(33-2)22(19)34-3)21-18(13-27)23(38-26-28-9-10-36-26)30-25(29-21)37-14-15-5-7-16(8-6-15)24(31)35-4/h5-12H,14H2,1-4H3.

What are the key properties of methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?

methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 566.69 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 166625262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).